N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

C14H17FN2OS — CID 119995209

IUPACN-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC(C)CN)sc2cccc(F)c12
InChIInChI=1S/C14H17FN2OS/c1-8(6-16)7-17-14(18)13-9(2)12-10(15)4-3-5-11(12)19-13/h3-5,8H,6-7,16H2,1-2H3,(H,17,18)
InChIKeyZWSOZKXCVJZNDU-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.67
Rot. Bonds4

About N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide

N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 119995209) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID119995209
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC NameN-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NCC(C)CN)sc2cccc(F)c12
InChIInChI=1S/C14H17FN2OS/c1-8(6-16)7-17-14(18)13-9(2)12-10(15)4-3-5-11(12)19-13/h3-5,8H,6-7,16H2,1-2H3,(H,17,18)
InChIKeyZWSOZKXCVJZNDU-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9457233
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723279
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511999
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 111485000
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 120811663
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
N-(3-amino-2-methylpropyl)-2-fluoro-6-hydroxybenzamide
CID 107012883
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913
methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43408404

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide (CID 119995209) is N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NCC(C)CN)sc2cccc(F)c12.
What is the InChIKey of N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ZWSOZKXCVJZNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-8(6-16)7-17-14(18)13-9(2)12-10(15)4-3-5-11(12)19-13/h3-5,8H,6-7,16H2,1-2H3,(H,17,18).
What are the key properties of N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide?
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119995209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).